4-[(2,4-dimethylphenyl)methyl]-7-(pyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 389535
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: c12c(c(cc(c1)c1ncccc1)O)OCCN(C2)Cc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCOc2c(C1)cc(cc2O)c1ccccn1
• InChI: InChI=1S/C23H24N2O2/c1-16-6-7-18(17(2)11-16)14-25-9-10-27-23-20(15-25)12-19(13-22(23)26)21-5-3-4-8-24-21/h3-8,11-13,26H,9-10,14-15H2,1-2H3
• InChIKey: VHKRCIKIMPIMAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-dimethylphenyl)methyl]-7-(pyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(2,4-dimethylphenyl)methyl]-7-(pyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(2,4-dimethylbenzyl)-7-(2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.460874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.878187
• LogD (pH = 7.4): 4.515109
• Log P: 4.8486004
• 摩尔折射率: 108.3781 cm^3
• 极化性: 43.00253 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.57
• LOG S: -4.55
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3